(E)-N-[3-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI001449

Name

(E)-N-[3-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₅H₂₅ClN₆O₂

Molecular Weight

477 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C25H25ClN6O2/c1-32(2)12-6-9-23(33)29-16-10-11-22(34-3)21(13-16)30-25-28-15-19(26)24(31-25)18-14-27-20-8-5-4-7-17(18)20/h4-11,13-15,27H,12H2,1-3H3,(H,29,33)(H,28,30,31)/b9-6+

InChI Key

FKMJNNGHKGZJFL-RMKNXTFCSA-N

Canonical SMILES

COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

477 g/mol

Computed by RDKit

logP

4.72

Computed by ALOGPS

logS

-5.03

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

95.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.